1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea

C16H13F4N5O4S — CID 2803879

IUPAC1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C16H13F4N5O4S/c17-10-2-1-3-11(8-10)23-15(30)22-5-4-21-14-12(24(26)27)6-9(16(18,19)20)7-13(14)25(28)29/h1-3,6-8,21H,4-5H2,(H2,22,23,30)
InChIKeyHQBBVEAGBIKPPL-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.06
Rot. Bonds7

About 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea

1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea (PubChem CID 2803879) has the molecular formula C16H13F4N5O4S and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea
PubChem CID2803879
Molecular FormulaC16H13F4N5O4S
Molecular Weight447.37 g/mol
Exact Mass447.06
IUPAC Name1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C16H13F4N5O4S/c17-10-2-1-3-11(8-10)23-15(30)22-5-4-21-14-12(24(26)27)6-9(16(18,19)20)7-13(14)25(28)29/h1-3,6-8,21H,4-5H2,(H2,22,23,30)
InChIKeyHQBBVEAGBIKPPL-UHFFFAOYSA-N
XLogP4.06
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea (CID 2803879) is 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1cccc(F)c1.
What is the InChIKey of 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is HQBBVEAGBIKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O4S/c17-10-2-1-3-11(8-10)23-15(30)22-5-4-21-14-12(24(26)27)6-9(16(18,19)20)7-13(14)25(28)29/h1-3,6-8,21H,4-5H2,(H2,22,23,30).
What are the key properties of 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea?
1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 447.37 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 2803879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).